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MMsINC code: MMs00487623

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

O(C(=O)C1(CCC(C(=O)Nc2ccccc2C(O)=O)C1(C)C)C)C

InChI:

InChI=1/C18H23NO5/c1-17(2)12(9-10-18(17,3)16(23)24-4)14(20)19-13-8-6-5-7-11(13)15(21)22/h5-8,12H,9-10H2,1-4H3,(H,19,20)(H,21,22)/t12-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.982 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -3.46386	SlogP: 2.9388	Reactive groups: 0

Topological Properties
Globularity: 0.122316	Sterimol/B1: 2.62307	Sterimol/B2: 3.06687	Sterimol/B3: 5.75997
Sterimol/B4: 6.32019	Sterimol/L: 15.7977

Surface and Volume Properties
Accessible surface: 554.872	Positive charged surface: 366.028	Negative charged surface: 188.844	Volume: 315.25
Hydrophobic surface: 389.516	Hydrophilic surface: 165.356

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00487624
CHEMBLOCK-ZINC00036753